CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192152_p0 (2534516)

Formula C₂₆H₃₂F₃N₇O₂

MW 531.58

InChIKey RFIXNAQCUHGCOB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 3.7339

PSA 99.41

MR 144.707

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.64103

PM7_Total_Energy_ev -6915.1302

PM7_Electronic_Energy_ev -66976.98867

PM7_Dipole_Debye 6.95721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 477.73

PM7_COSMO_Volue_cubic_ang 643.49

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.089298580178174

OPENEYE_Name (4~{S})-4-(2,2-dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C(F)(F)F)CN4C(=O)CN(CC4)CC(C)(C)C

Canonical_SMILES OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C(F)(F)F)CN1CCN(CC1=O)CC(C)(C)C

InChI 1/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/f/h32H

InChI_3D 1S/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)

AuxInfo 1/1/N:18,19,20,1,2,3,5,17,16,22,24,4,6,21,7,15,23,8,9,11,10,12,14,13,26,25,36,37,38,27,28,33,29,32,31,30,35,34/E:(1,2,3)(27,28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;;s9;;;s22;s10;s18s19s20s23;s5d13;d6;d12s13;s7s22s28;s14s16s21;s15s17s23;s11s13;d14;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;.9014,-11.2629,0;1.897,-10.2585,0;-.103,-10.2673,0;.875,-5.2527,0;4.9528,-1.123,0;.8926,-9.2629,0;5.3568,-2.0377,0;-.8722,-3.5079,0;.897,-10.2629,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;5.7608,-2.9525,0;-.3709,-4.3732,0;-1.3734,-2.6426,0;-1.7375,-4.0091,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;.4014,-11.2651,0;1.4014,-11.2607,0;.9036,-11.7629,0;1.8948,-9.7585,0;1.8992,-10.7585,0;2.397,-10.2563,0;-.1052,-9.7673,0;-.1008,-10.7673,0;-.603,-10.2695,0;1.375,-5.2505,0;.375,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;1.3926,-9.2607,0;.3926,-9.2651,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;

Duplicates CHEMBL5192152_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.sdf

Formula	C₂₆H₃₂F₃N₇O₂
MW	531.58
InChIKey	RFIXNAQCUHGCOB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	3.7339
PSA	99.41
MR	144.707
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.64103
PM7_Total_Energy_ev	-6915.1302
PM7_Electronic_Energy_ev	-66976.98867
PM7_Dipole_Debye	6.95721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	477.73
PM7_COSMO_Volue_cubic_ang	643.49
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.089298580178174
OPENEYE_Name	(4~{S})-4-(2,2-dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C(F)(F)F)CN4C(=O)CN(CC4)CC(C)(C)C
Canonical_SMILES	OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C(F)(F)F)CN1CCN(CC1=O)CC(C)(C)C
InChI	1/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/f/h32H
InChI_3D	1S/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)
AuxInfo	1/1/N:18,19,20,1,2,3,5,17,16,22,24,4,6,21,7,15,23,8,9,11,10,12,14,13,26,25,36,37,38,27,28,33,29,32,31,30,35,34/E:(1,2,3)(27,28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;;s9;;;s22;s10;s18s19s20s23;s5d13;d6;d12s13;s7s22s28;s14s16s21;s15s17s23;s11s13;d14;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s35;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;1.749,-6.7465,0;1.7534,-7.7516,0;.0142,-6.7541,0;.0186,-7.7592,0;.9014,-11.2629,0;1.897,-10.2585,0;-.103,-10.2673,0;.875,-5.2527,0;4.9528,-1.123,0;.8926,-9.2629,0;5.3568,-2.0377,0;-.8722,-3.5079,0;.897,-10.2629,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8794,-6.2527,0;.8882,-8.2629,0;2.6023,1.5026,0;2.6121,-6.2415,0;5.7608,-2.9525,0;-.3709,-4.3732,0;-1.3734,-2.6426,0;-1.7375,-4.0091,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;2.2452,-7.6617,0;1.9283,-8.22,0;-.4779,-6.8427,0;-.158,-6.2847,0;-.1522,-8.2292,0;-.474,-7.6736,0;.4014,-11.2651,0;1.4014,-11.2607,0;.9036,-11.7629,0;1.8948,-9.7585,0;1.8992,-10.7585,0;2.397,-10.2563,0;-.1052,-9.7673,0;-.1008,-10.7673,0;-.603,-10.2695,0;1.375,-5.2505,0;.375,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;1.3926,-9.2607,0;.3926,-9.2651,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;
Duplicates	CHEMBL5192152_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p0.sdf